PubChemLite - Schembl6816781 (C26H29ClN4O4S)

Structural Information

Molecular Formula

SMILES

CN(C)CCOC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3OC)OC)Cl

InChI

InChI=1S/C26H29ClN4O4S/c1-31(2)12-13-35-20-7-5-6-17(14-20)25(32)28-18-8-10-19(11-9-18)29-26(36)30-22-15-21(27)23(33-3)16-24(22)34-4/h5-11,14-16H,12-13H2,1-4H3,(H,28,32)(H2,29,30,36)

InChIKey

SMICJXSJCJUHCM-UHFFFAOYSA-N

Compound name

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	529.16708	226.4
[M+Na]+	551.14902	229.8
[M-H]-	527.15252	236.6
[M+NH4]+	546.19362	232.5
[M+K]+	567.12296	225.1
[M+H-H2O]+	511.15706	215.9
[M+HCOO]-	573.15800	241.7
[M+CH3COO]-	587.17365	256.5
[M+Na-2H]-	549.13447	225.0
[M]+	528.15925	234.7
[M]-	528.16035	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.16708

226.4

[M+Na]+

551.14902

229.8

[M-H]-

527.15252

236.6

[M+NH4]+

546.19362

232.5

[M+K]+

567.12296

225.1

[M+H-H2O]+

511.15706

215.9

[M+HCOO]-

573.15800

241.7

[M+CH3COO]-

587.17365

256.5

[M+Na-2H]-

549.13447

225.0

[M]+

528.15925

234.7

[M]-

528.16035

234.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6816781

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe